• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Science of advanced materials >Computational Studies on Photophysical Properties and Structure-Emission Efficiency Relationship: The Series
【24h】

Computational Studies on Photophysical Properties and Structure-Emission Efficiency Relationship: The Series

机译：光物理性质与结构-发射效率关系的计算研究：系列

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Theoretical investigations into the photophysical properties of the series of [Ir(C<^>N)(x)(N<^>N)(3-x)]((3-x)+) {x = 0, (1); x = 1, (2); x = 2, (3); and x = 3, (4)} have been carried out by means of DFT/TDDFT calculations. Computational results show that an increase of the number of C<^>N ligands in complexes 1-4 is significantly beneficial for enhancing spin-orbit coupling effect and decreasing the singlet-triplet splitting energy, thus leading to enhanced radiative rate (k(r)) and phosphorescence quantum yield (Phi(PL)). Based on the investigation results for the first series, a second series of complexes [Ir(C<^>N)(2)LX](n+) whose structures stemmed from modifications of complexes 3 and 4 with good phosphorescence performance, have been designed and calculated. A theoretical examination of structure-emission efficiency relationship is highlighted. Essentially, both sigma-coordination and pi-conjugation bonds between Ir(III) center and ligands are factors controlling Phi(PL). To be an efficient phosphorescence emitter for a six-coordinated octahedral Ir(III) complex, two strongly electron-donating anion C<^>N ligands are theoretically required. As for the option of the third ligand, anionic-and neutral-type ligands, which can not only be used as excellent sigma donors but form good pi conjugation planes with Ir(III) center, are suitable candidates. This work opens the way to a combined orbital bonding mode and phosphorescence efficiency strategy for designing new iridium phosphorescence emitter with high Phi(PL).
机译：对[Ir（C ^ N）（x）（N ^ N）（3-x）]（（3-x）+）{x = 0，（1 ）; x = 1，（2）; x = 2，（3）;并且x ＝ 3，（4）}已经通过DFT / TDDFT计算来进行。计算结果表明，配合物1-4中C ^ N配体数目的增加对增强自旋轨道耦合效应和降低单重态-三重态分裂能具有显着的好处，从而导致辐射率（k（r ））和磷光量子产率（Phi（PL））。基于第一系列的研究结果，设计了第二系列配合物[Ir（C ^ N）（2）LX]（n +），其结构源自具有良好磷光性能的配合物3和4的修饰。并计算出突出了结构-排放效率关系的理论研究。本质上，Ir（III）中心与配体之间的sigma配位和pi共轭键都是控制Phi（PL）的因素。为了成为六配位八面体Ir（III）配合物的有效磷光发射体，理论上需要两个强电子给体阴离子C 1-4 N配体。至于第三种配体的选择，阴离子和中性配体不仅可以用作出色的σ供体，而且可以与Ir（III）中心形成良好的pi共轭平面，因此是合适的选择。这项工作为设计具有高Phi（PL）的新型铱磷光发射体开辟了结合轨道键合模式和磷光效率策略的道路。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号